| General Information | |
|---|---|
| ZINC ID | ZINC000049034908 |
| Molecular Weight (Da) | 492 |
| SMILES | CC1(C)C[C@H](NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C24Cl3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.234 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 5.611 |
| Activity (Ki) in nM | 4786.301 |
| Polar Surface Area (PSA) | 71.45 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.58 |
| Xlogp3 | 5.57 |
| Wlogp | 5.76 |
| Mlogp | 3.96 |
| Silicos-it log p | 6.37 |
| Consensus log p | 5.05 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 0.000161 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.0000725 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.67 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.13E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.415 |
| Logd | 4.11 |
| Logp | 6.351 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.11E-05 |
| Ppb | 1.0071 |
| Vdss | 0.56 |
| Fu | 0.0099 |
| Cyp1a2-inh | 0.588 |
| Cyp1a2-sub | 0.619 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.073 |
| Cl | 4.526 |
| T12 | 0.115 |
| H-ht | 0.943 |
| Dili | 0.939 |
| Roa | 0.105 |
| Fdamdd | 0.974 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.145 |
| Bcf | 2.437 |
| Igc50 | 5.114 |
| Lc50 | 7.302 |
| Lc50dm | 5.93 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.17 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.492 |
| Nr-er-lbd | 0.566 |
| Nr-ppar-gamma | 0.947 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.377 |
| Sr-hse | 0.704 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.943 |
| Vol | 457.067 |
| Dense | 1.072 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.463 |
| Synth | 3.167 |
| Fsp3 | 0.25 |
| Mce-18 | 83.2 |
| Natural product-likeness | -0.214 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |